Task 38603133

Name MCL1_A09_A40_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND8123_0
Workunit 31557443
Created 10 Apr 2026, 12:46:48 UTC
Sent 10 Apr 2026, 12:46:49 UTC
Report deadline 15 Apr 2026, 12:46:49 UTC
Received 10 Apr 2026, 23:52:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 4 hours 46 min 14 sec
CPU time 4 hours 5 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 462.96 MB
Peak swap size 12.60 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:54:36 (17492): wrapper (7.9.26016): starting
13:54:36 (17492): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A40_0.pdb
QB_A09_A40_0.xml
QB_A09_A40.inpcrd
QB_A09_A40_input.yaml
QB_A09_A40.pdb
QB_A09_A40.prmtop
QB_A09_A40_sys.xml
run.bat
run.sh
13:54:37 (17492): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:54:37 (17492): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
18:40:11 (17492): C:/Windows/system32/cmd.exe exited; CPU time 14743.234375
18:40:11 (17492): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 210379633 bytes.
Dumping objects ->
{3835566} normal block at 0x00000176120D4F30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x00000176120D5080, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x00000176120D4DE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x00000176120D5010, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x00000176120D4FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x0000017613D26FC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000017613D20450, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835477} normal block at 0x00000176120CDC00, 8 bytes long.
 Data: <    v   > 00 00 07 12 76 01 00 00 
{3834701} normal block at 0x0000017613D20580, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x00000176120CCF80, 8 bytes long.
 Data: <&#176;&#212;  v   > B0 D4 0B 12 76 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000176120C1040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000176120C1F50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000176120D5F90, 16 bytes long.
 Data: <&#200;m  v           > C8 6D 0D 12 76 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000176120D6990, 16 bytes long.
 Data: <&#160;m  v           > A0 6D 0D 12 76 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000176120D0630, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000176120D5D10, 16 bytes long.
 Data: <xm  v           > 78 6D 0D 12 76 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000176120D6670, 16 bytes long.
 Data: <Pm  v           > 50 6D 0D 12 76 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000176120D6850, 16 bytes long.
 Data: <(m  v           > 28 6D 0D 12 76 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000176120D6800, 16 bytes long.
 Data: < m  v           > 00 6D 0D 12 76 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000176120BF080, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000176120D61C0, 16 bytes long.
 Data: < &#240;  v           > 18 F0 0B 12 76 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000176120D0E10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000176120D5EA0, 16 bytes long.
 Data: <&#240;&#239;  v           > F0 EF 0B 12 76 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000176120D63F0, 16 bytes long.
 Data: <&#200;&#239;  v           > C8 EF 0B 12 76 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000176120D65D0, 16 bytes long.
 Data: <&#160;&#239;  v           > A0 EF 0B 12 76 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000176120D6300, 16 bytes long.
 Data: <x&#239;  v           > 78 EF 0B 12 76 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000176120D6940, 16 bytes long.
 Data: <P&#239;  v           > 50 EF 0B 12 76 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000176120D5D60, 16 bytes long.
 Data: <(&#239;  v           > 28 EF 0B 12 76 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000176120D0FF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000176120D64E0, 16 bytes long.
 Data: < &#239;  v           > 00 EF 0B 12 76 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000176120BEF00, 320 bytes long.
 Data: <&#224;d  v   &#240;   v   > E0 64 0D 12 76 01 00 00 F0 0F 0D 12 76 01 00 00 
{272} normal block at 0x00000176120D5B80, 16 bytes long.
 Data: <&#224;l  v           > E0 6C 0D 12 76 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000176120D5E50, 16 bytes long.
 Data: <&#184;l  v           > B8 6C 0D 12 76 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000176120D1230, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000176120D5EF0, 16 bytes long.
 Data: < l  v           > 90 6C 0D 12 76 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000176120D0510, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000176120D63A0, 16 bytes long.
 Data: <&#216;k  v           > D8 6B 0D 12 76 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000176120D5E00, 16 bytes long.
 Data: <&#176;k  v           > B0 6B 0D 12 76 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000176120D68F0, 16 bytes long.
 Data: < k  v           > 88 6B 0D 12 76 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000176120D5CC0, 16 bytes long.
 Data: <`k  v           > 60 6B 0D 12 76 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000176120D5C70, 16 bytes long.
 Data: <8k  v           > 38 6B 0D 12 76 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000176120D6490, 16 bytes long.
 Data: < k  v           > 10 6B 0D 12 76 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000176120D67B0, 16 bytes long.
 Data: < &#236;  v           > 20 EC 0B 12 76 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000176120BEC20, 40 bytes long.
 Data: <&#176;g  v   &#192;o&#210; v   > B0 67 0D 12 76 01 00 00 C0 6F D2 13 76 01 00 00 
{258} normal block at 0x00000176120D6170, 16 bytes long.
 Data: <&#240;j  v           > F0 6A 0D 12 76 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000176120D6620, 16 bytes long.
 Data: <&#200;j  v           > C8 6A 0D 12 76 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000176120D05D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000176120D6530, 16 bytes long.
 Data: <&#160;j  v           > A0 6A 0D 12 76 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000176120D6AA0, 992 bytes long.
 Data: <0e  v   &#208;   v   > 30 65 0D 12 76 01 00 00 D0 05 0D 12 76 01 00 00 
{90} normal block at 0x00000176120D1110, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000176120CD200, 16 bytes long.
 Data: <&#176;&#195;  v           > B0 C3 0B 12 76 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000176120BC3B0, 40 bytes long.
 Data: < &#210;  v       v   > 00 D2 0C 12 76 01 00 00 10 11 0D 12 76 01 00 00 
{67} normal block at 0x00000176120CD700, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000176120CD4D0, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000176120CCE40, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000176120CD9D0, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000176120CDBB0, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000176120CDB60, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000176120CDAC0, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000176120CD7F0, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000176120CD930, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000176120CD3E0, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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